(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C24H19F3N6O — CID 137387303

IUPAC(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C24H19F3N6O/c25-19-10-28-21(31-22(19)30-18-3-4-20-15(6-18)9-29-32-20)13-1-2-14-11-33(12-16(14)5-13)23(34)17-7-24(26,27)8-17/h1-6,9-10,17H,7-8,11-12H2,(H,29,32)(H,28,30,31)
InChIKeySCTBAWSFMFOXMR-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.79
Rot. Bonds4

About (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387303) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID137387303
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C24H19F3N6O/c25-19-10-28-21(31-22(19)30-18-3-4-20-15(6-18)9-29-32-20)13-1-2-14-11-33(12-16(14)5-13)23(34)17-7-24(26,27)8-17/h1-6,9-10,17H,7-8,11-12H2,(H,29,32)(H,28,30,31)
InChIKeySCTBAWSFMFOXMR-UHFFFAOYSA-N
XLogP4.79
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387303) is (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is O=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5[nH]ncc5c4)n3)cc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is SCTBAWSFMFOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c25-19-10-28-21(31-22(19)30-18-3-4-20-15(6-18)9-29-32-20)13-1-2-14-11-33(12-16(14)5-13)23(34)17-7-24(26,27)8-17/h1-6,9-10,17H,7-8,11-12H2,(H,29,32)(H,28,30,31).
What are the key properties of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 464.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).